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IMP Reference Guide  2.15.0
The Integrative Modeling Platform
version 2.15.0
RigidBodyPackingScore.h
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1 /**
2  * \file IMP/spb/RigidBodyPackingScore.h
3  * \brief A Score on the crossing angle between two rigid bodies
4  *
5  * Copyright 2007-2021 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSPB_RIGID_BODY_PACKING_SCORE_H
9 #define IMPSPB_RIGID_BODY_PACKING_SCORE_H
10 
11 #include <IMP/spb/spb_config.h>
12 #include <IMP/Pointer.h>
13 #include <IMP/PairScore.h>
14 #include <IMP/core/TableRefiner.h>
15 #include <IMP/pair_macros.h>
16 
17 IMPSPB_BEGIN_NAMESPACE
18 
19 //! Score on the crossing angles between two helices
20 class IMPSPBEXPORT RigidBodyPackingScore : public PairScore {
21  IMP::PointerMember<core::TableRefiner> tbr_;
22  Floats omb_, ome_, ddb_, dde_;
23  double kappa_;
24 
25  public:
26  RigidBodyPackingScore(core::TableRefiner *tbr, Floats omb, Floats ome,
27  Floats ddb, Floats dde, double kappa);
28 
29  virtual double evaluate_index(IMP::Model *m, const IMP::ParticleIndexPair &p,
30  DerivativeAccumulator *da) const IMP_OVERRIDE;
31 
32  virtual IMP::ModelObjectsTemp do_get_inputs(
33  IMP::Model *m, const IMP::ParticleIndexes &pis) const IMP_OVERRIDE;
34 
35  // void show(std::ostream &out) const ;
36 
37  IMP_PAIR_SCORE_METHODS(RigidBodyPackingScore);
38  IMP_SHOWABLE(RigidBodyPackingScore);
39 };
40 
41 IMP_OBJECTS(RigidBodyPackingScore, RigidBodyPackingScores);
42 
43 IMPSPB_END_NAMESPACE
44 
45 #endif /* IMPSPB_RIGID_BODY_PACKING_SCORE_H */
IMP::PairScore
Abstract class for scoring object(s) of type ParticleIndexPair.
Definition: PairScore.h:37
pair_macros.h
Macros for various classes.
IMP_PAIR_SCORE_METHODS
#define IMP_PAIR_SCORE_METHODS(Name)
Definition: pair_macros.h:25
IMP_SHOWABLE
#define IMP_SHOWABLE(Name)
Definition: showable_macros.h:41
IMP::Model
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
IMP::core::TableRefiner
A lookup based particle refiner.
Definition: TableRefiner.h:21
PairScore.h
Define PairScore.
IMP::spb::RigidBodyPackingScore
Score on the crossing angles between two helices.
Definition: RigidBodyPackingScore.h:20
IMP::ParticleInputs::do_get_inputs
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
IMP_OBJECTS
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
Definition: object_macros.h:44
Pointer.h
A nullptr-initialized pointer to an IMP Object.
TableRefiner.h
A lookup based particle refiner.
IMP::PairScore::evaluate_index
virtual double evaluate_index(Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition: compiler_macros.h:78
IMP::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition: DerivativeAccumulator.h:24